PDBx/mmCIF
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Data Category pdbx_chem_comp_atom_coordination

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General

Category name
pdbx_chem_comp_atom_coordination
Required in PDB entries
no
Category group membership
chem_comp_group  pdbx_group
Used in current PDB entries
No

Category Relationship Diagrams

70
View full category relationship diagram including all dictionary data categories

Category Description 

              Data items in the PDBX_CHEM_COMP_ATOM_COORDINATION category provide
              coordination information on selected atoms

Category Examples

2

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Category Example1

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    loop_
    _pdbx_chem_comp_atom_coordination.geometry_id
    _pdbx_chem_comp_atom_coordination.comp_id
    _pdbx_chem_comp_atom_coordination.atom_id
    _pdbx_chem_comp_atom_coordination.number
    _pdbx_chem_comp_atom_coordination.geometry_calculated
    _pdbx_chem_comp_atom_coordination.geometry_generic
    _pdbx_chem_comp_atom_coordination.provenance
    _pdbx_chem_comp_atom_coordination.geometry_abbr
    _pdbx_chem_comp_atom_coordination.representative_entry_id
    1 VO4 V 4 tetrahedron           tetrahedral             FindGeo     TET  1VNH
    1 VO4 V 4 tetrahedral           tetrahedral             MetalCoord  TET  1VNH
    2 VO4 V 5 'trigonal bipyramid' 'trigonal bipyramidal'   FindGeo     TBP  1RPT
    2 VO4 V 5 trigonal-bipyramid   'trigonal bipyramidal'   MetalCoord  TBP  1RPT

Category Example2

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    loop_
    _pdbx_chem_comp_atom_coordination.geometry_id
    _pdbx_chem_comp_atom_coordination.comp_id
    _pdbx_chem_comp_atom_coordination.atom_id
    _pdbx_chem_comp_atom_coordination.number
    _pdbx_chem_comp_atom_coordination.geometry_calculated
    _pdbx_chem_comp_atom_coordination.geometry_generic
    _pdbx_chem_comp_atom_coordination.provenance
    _pdbx_chem_comp_atom_coordination.geometry_abbr
    _pdbx_chem_comp_atom_coordination.representative_entry_id
    1 SF4 FE1 4 tetrahedron tetrahedral FindGeo    TET  7NPA    
    1 SF4 FE1 4 tetrahedral tetrahedral MetalCoord TET  2C42 
    2 SF4 FE2 4 tetrahedron tetrahedral FindGeo    TET  7NPA    
    2 SF4 FE2 4 tetrahedral tetrahedral MetalCoord TET  8RIU 
    3 SF4 FE3 4 tetrahedron tetrahedral FindGeo    TET  1GTE    
    3 SF4 FE3 4 tetrahedral tetrahedral MetalCoord TET  7NPA  
    4 SF4 FE4 4 tetrahedron tetrahedral FindGeo    TET  2FD2    
    4 SF4 FE4 4 tetrahedral tetrahedral MetalCoord TET  2FD2

Key Data Items

Category Data Items

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